Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 56R6LW4TQC
EPA CompTox DTXSID00196856

Structure

InChI Key KPIAHQAOODFLBZ-UHFFFAOYSA-N
Smiles Cn1c2c(cc(N)cc2)c2c1ccc(N)c2
InChI
InChI=1S/C13H13N3/c1-16-12-4-2-8(14)6-10(12)11-7-9(15)3-5-13(11)16/h2-7H,14-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N3
Molecular Weight 211.11
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 56.97
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 46498-17-3
NORMAN SUSDAT
FDA SRS 56R6LW4TQC
PubChem 611148
ChemSpider 531254.0